3-{[cyclopropyl(pyridin-2-ylmethyl)amino]methyl}-6-methoxy-1,2-dihydroquinolin-2-one

• ChemBase编号: 605962
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)OC)CN(C1CC1)Cc1ncccc1
• Canonical SMILES: COc1ccc2c(c1)cc(c(=O)[nH]2)CN(C1CC1)Cc1ccccn1
• InChI: InChI=1S/C20H21N3O2/c1-25-18-7-8-19-14(11-18)10-15(20(24)22-19)12-23(17-5-6-17)13-16-4-2-3-9-21-16/h2-4,7-11,17H,5-6,12-13H2,1H3,(H,22,24)
• InChIKey: VCVUSJDQMQSLIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[cyclopropyl(pyridin-2-ylmethyl)amino]methyl}-6-methoxy-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{[cyclopropyl(pyridin-2-ylmethyl)amino]methyl}-6-methoxy-1H-quinolin-2-one
• 别名: 3-{[cyclopropyl(pyridin-2-ylmethyl)amino]methyl}-6-methoxyquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.072454
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.85962343
• LogD (pH = 7.4): 2.1859703
• Log P: 2.316834
• 摩尔折射率: 98.7457 cm^3
• 极化性: 37.367325 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.36
• LOG S: -2.36
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6